3,8-dimethyl-21,21-diphenyl-2-aza-21-sila-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),9,11,13(27),15,17,19,22,24-nonaene

C38H34BNSi — CID 162507751

IUPAC3,8-dimethyl-21,21-diphenyl-2-aza-21-sila-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),9,11,13(27),15,17,19,22,24-nonaene
SMILESCC12CCCCC1(C)N1c3cccc4c3B(c3ccccc3[Si]4(c3ccccc3)c3ccccc3)c3cccc2c31
InChIInChI=1S/C38H34BNSi/c1-37-25-11-12-26-38(37,2)40-32-22-14-24-34-35(32)39(31-21-13-19-29(37)36(31)40)30-20-9-10-23-33(30)41(34,27-15-5-3-6-16-27)28-17-7-4-8-18-28/h3-10,13-24H,11-12,25-26H2,1-2H3
InChIKeyKSEKGFSZFVTZFN-UHFFFAOYSA-N
MW543.60 g/mol
LogP3.95
Rot. Bonds2

About 3,8-dimethyl-21,21-diphenyl-2-aza-21-sila-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),9,11,13(27),15,17,19,22,24-nonaene

3,8-dimethyl-21,21-diphenyl-2-aza-21-sila-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),9,11,13(27),15,17,19,22,24-nonaene (PubChem CID 162507751) has the molecular formula C38H34BNSi and a molecular weight of 543.60 g/mol. Its IUPAC name is 3,8-dimethyl-21,21-diphenyl-2-aza-21-sila-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),9,11,13(27),15,17,19,22,24-nonaene.

Molecular Properties

Compound Name3,8-dimethyl-21,21-diphenyl-2-aza-21-sila-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),9,11,13(27),15,17,19,22,24-nonaene
PubChem CID162507751
Molecular FormulaC38H34BNSi
Molecular Weight543.60 g/mol
Exact Mass543.26
IUPAC Name3,8-dimethyl-21,21-diphenyl-2-aza-21-sila-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),9,11,13(27),15,17,19,22,24-nonaene
SMILESCC12CCCCC1(C)N1c3cccc4c3B(c3ccccc3[Si]4(c3ccccc3)c3ccccc3)c3cccc2c31
InChIInChI=1S/C38H34BNSi/c1-37-25-11-12-26-38(37,2)40-32-22-14-24-34-35(32)39(31-21-13-19-29(37)36(31)40)30-20-9-10-23-33(30)41(34,27-15-5-3-6-16-27)28-17-7-4-8-18-28/h3-10,13-24H,11-12,25-26H2,1-2H3
InChIKeyKSEKGFSZFVTZFN-UHFFFAOYSA-N
XLogP3.95
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.60
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 3,8-dimethyl-21,21-diphenyl-2-aza-21-sila-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),9,11,13(27),15,17,19,22,24-nonaene with MolForge

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Related Compounds

3,8-dimethyl-21-phenyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9,11,13(27),15,17,19,22(26),23-nonaene
CID 162507672
16-tert-butyl-7,12,20,25-tetramethyl-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2(33),3,5,14,16,18(31),26,28,30(32)-nonaene
CID 166014198
5-(4,7,12,20,25-pentamethyl-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2,4,6(33),14,16,18(31),26,28,30(32)-nonaen-16-yl)spiro[benzo[b][1,4]benzazasiline-10,5'-benzo[b][1]benzosilole]
CID 166013316
24,29-dimethyl-2,30-diaza-18-boradecacyclo[16.16.1.12,13.119,23.03,12.04,9.024,29.031,35.017,37.030,36]heptatriaconta-1(35),3(12),4,6,8,10,13,15,17(37),19(36),20,22,31,33-tetradecaene
CID 166013755
3,8,21-trimethyl-23,25-diphenyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9,11,13(27),15,17,19,22(26),23-nonaene
CID 168795942
7,12,19-trimethyl-28-thia-13,19-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.021,29.022,27.013,34]tetratriaconta-2(34),3,5,14,16,18(33),20(32),21(29),22,24,26,30-dodecaene
CID 147251483
18,23-dimethyl-11-phenyl-3-thia-11,17-diaza-1-boraoctacyclo[14.12.1.117,24.02,10.04,9.012,29.018,23.028,30]triaconta-2(10),4,6,8,12(29),13,15,24,26,28(30)-decaene
CID 147941700
8,8,14,14-tetraphenyl-8,14-disila-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene
CID 162507253
3,12,24,29,33-pentamethyl-2,30-diaza-18-boradecacyclo[16.16.1.12,13.119,23.03,12.05,10.024,29.031,35.017,37.030,36]heptatriaconta-1(34),13,15,17(37),19(36),20,22,31(35),32-nonaene
CID 166014013
4,8,13-trimethyl-24-phenyl-31-thia-1,7,24-triaza-19-boradecacyclo[21.14.2.12,6.17,14.08,13.020,38.025,30.032,37.018,40.019,41]hentetraconta-2(41),3,5,14,16,18(40),20(38),21,23(39),25,27,29,32,34,36-pentadecaene
CID 170666922
4,7,12,20,25-pentamethyl-16-spiro[acridine-9,9'-fluorene]-10-yl-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2,4,6(33),14,16,18(31),26,28,30(32)-nonaene
CID 166014677
24-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-17-tert-butyl-21-(4-tert-butylphenyl)-3,8-dimethyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9,11,13(27),15(20),16,18,22(26),23-nonaene
CID 166015192

Frequently Asked Questions

What is the IUPAC name of 3,8-dimethyl-21,21-diphenyl-2-aza-21-sila-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),9,11,13(27),15,17,19,22,24-nonaene?
The IUPAC name of 3,8-dimethyl-21,21-diphenyl-2-aza-21-sila-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),9,11,13(27),15,17,19,22,24-nonaene (CID 162507751) is 3,8-dimethyl-21,21-diphenyl-2-aza-21-sila-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),9,11,13(27),15,17,19,22,24-nonaene.
What is the SMILES notation for 3,8-dimethyl-21,21-diphenyl-2-aza-21-sila-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),9,11,13(27),15,17,19,22,24-nonaene?
The canonical SMILES for 3,8-dimethyl-21,21-diphenyl-2-aza-21-sila-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),9,11,13(27),15,17,19,22,24-nonaene is CC12CCCCC1(C)N1c3cccc4c3B(c3ccccc3[Si]4(c3ccccc3)c3ccccc3)c3cccc2c31.
What is the InChIKey of 3,8-dimethyl-21,21-diphenyl-2-aza-21-sila-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),9,11,13(27),15,17,19,22,24-nonaene?
The InChIKey is KSEKGFSZFVTZFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H34BNSi/c1-37-25-11-12-26-38(37,2)40-32-22-14-24-34-35(32)39(31-21-13-19-29(37)36(31)40)30-20-9-10-23-33(30)41(34,27-15-5-3-6-16-27)28-17-7-4-8-18-28/h3-10,13-24H,11-12,25-26H2,1-2H3.
What are the key properties of 3,8-dimethyl-21,21-diphenyl-2-aza-21-sila-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),9,11,13(27),15,17,19,22,24-nonaene?
3,8-dimethyl-21,21-diphenyl-2-aza-21-sila-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),9,11,13(27),15,17,19,22,24-nonaene has a molecular weight of 543.60 g/mol, XLogP of 3.95, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,8-dimethyl-21,21-diphenyl-2-aza-21-sila-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),9,11,13(27),15,17,19,22,24-nonaene is sourced from PubChem (CID 162507751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).